scholarly journals Efficient Implementation of Cluster Expansion Models in Surface Kinetic Monte Carlo Simulations with Lateral Interactions: Subtraction Schemes, Supersites, and the Supercluster Contraction

2019 ◽  
Vol 40 (30) ◽  
pp. 2664-2676
Author(s):  
Franziska Hess
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Cluster Expansion ◽  
Kinetic Monte Carlo ◽  
Efficient Implementation ◽  
Lateral Interactions ◽  
Kinetic Monte Carlo Simulations

Kinetic Monte Carlo simulations of heterogeneously catalyzed oxidation reactions

2014 ◽  
Vol 4 (3) ◽  
pp. 583-598 ◽  
Author(s):  
Franziska Hess ◽  
Herbert Over
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Kinetic Monte Carlo ◽  
Surface Species ◽  
Lateral Interactions ◽  
Oxidation Reactions ◽  
Oxidation Of Co ◽  
Kinetic Monte Carlo Simulations ◽  
Kinetics Of ◽  
Catalyzed Oxidation

In this perspective, we focus on the catalyzed oxidation of CO and HCl over the model catalyst RuO2(110) and how the kinetics of these reactions can only properly be modeled by kinetic Monte Carlo (kMC) simulations when lateral interactions of the surface species are taken into account.

Coarse bifurcation analysis of kinetic Monte Carlo simulations: A lattice-gas model with lateral interactions

2002 ◽  
Vol 117 (18) ◽  
pp. 8229-8240 ◽  
Author(s):  
Alexei G. Makeev ◽  
Dimitrios Maroudas ◽  
Athanassios Z. Panagiotopoulos ◽  
Ioannis G. Kevrekidis
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Bifurcation Analysis ◽  
Lattice Gas ◽  
Kinetic Monte Carlo ◽  
Lattice Gas Model ◽  
Lateral Interactions ◽  
Kinetic Monte Carlo Simulations
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